Dihydrofuran-3(2H)-one

Introduction

CAS No. :	22929-52-8	MDL No. :
Formula :	C4H6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JLPJFSCQKHRSQR-UHFFFAOYSA-N
M.W :	86.09	Pubchem ID :	529392
Synonyms :	3-Oxotetrahydrofuran

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	20.51
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	-0.37
Log Po/w (WLOGP) :	-0.02
Log Po/w (MLOGP) :	-0.72
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	0.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.14
Solubility :	62.3 mg/ml ; 0.723 mol/l
Class :	Very soluble
Log S (Ali) :	0.28
Solubility :	164.0 mg/ml ; 1.91 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.51
Solubility :	26.5 mg/ml ; 0.308 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.13

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235	UN#:	1224
Hazard Statements:	H225-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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